REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jbm_1_B DATA FIRST_RESID 10 DATA SEQUENCE NVQRPLDALG NSLNSPVIIK LKGDREFRGV LKSFDLHMNL VLNDAEELED DATA SEQUENCE GEVTRRLGTV LIRGDNIVYI SRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 N HA 0.000 nan 4.740 nan 0.000 0.000 10 N C 0.000 175.512 175.510 0.004 0.000 0.000 10 N CA 0.000 53.053 53.050 0.005 0.000 0.000 10 N CB 0.000 38.492 38.487 0.009 0.000 0.000 11 V N 1.557 121.473 119.914 0.002 0.000 2.982 11 V HA -0.111 4.009 4.120 -0.000 0.000 0.265 11 V C 1.436 177.531 176.094 0.002 0.000 1.122 11 V CA 1.848 64.149 62.300 0.001 0.000 1.143 11 V CB -0.304 31.519 31.823 0.000 0.000 0.726 11 V HN 0.657 nan 8.190 nan 0.000 0.507 12 Q N 0.084 119.886 119.800 0.004 0.000 2.317 12 Q HA 0.312 4.652 4.340 -0.000 0.000 0.220 12 Q C 0.972 176.977 176.000 0.008 0.000 0.873 12 Q CA 0.050 55.856 55.803 0.006 0.000 0.936 12 Q CB 0.434 29.175 28.738 0.006 0.000 1.105 12 Q HN 0.662 nan 8.270 nan 0.000 0.520 13 R N 0.106 120.612 120.500 0.010 0.000 2.724 13 R HA 0.222 4.562 4.340 -0.000 0.000 0.284 13 R C -2.242 174.065 176.300 0.012 0.000 1.481 13 R CA -1.480 54.629 56.100 0.015 0.000 1.652 13 R CB 0.876 31.189 30.300 0.022 0.000 1.175 13 R HN 0.077 nan 8.270 nan 0.000 0.613 14 P HA -0.169 nan 4.420 nan 0.000 0.217 14 P C 0.965 178.255 177.300 -0.016 0.000 1.148 14 P CA 1.043 64.139 63.100 -0.006 0.000 0.828 14 P CB 0.269 31.965 31.700 -0.007 0.000 0.783 15 L N -0.812 120.412 121.223 0.002 0.000 2.261 15 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 15 L C 1.783 178.657 176.870 0.005 0.000 1.114 15 L CA 1.334 56.172 54.840 -0.003 0.000 0.777 15 L CB -0.965 41.150 42.059 0.092 0.000 0.910 15 L HN -0.065 nan 8.230 nan 0.000 0.440 16 D N 0.041 120.462 120.400 0.035 0.000 2.221 16 D HA -0.177 4.463 4.640 -0.000 0.000 0.204 16 D C 2.222 178.525 176.300 0.006 0.000 0.982 16 D CA 1.261 55.290 54.000 0.049 0.000 0.857 16 D CB -0.011 40.810 40.800 0.036 0.000 0.934 16 D HN 0.342 nan 8.370 nan 0.000 0.475 17 A N -0.066 122.733 122.820 -0.034 0.000 2.015 17 A HA -0.085 4.234 4.320 -0.000 0.000 0.219 17 A C 2.198 179.720 177.584 -0.103 0.000 1.163 17 A CA 0.703 52.709 52.037 -0.052 0.000 0.646 17 A CB -0.475 18.494 19.000 -0.052 0.000 0.806 17 A HN 0.232 nan 8.150 nan 0.000 0.448 18 L N -1.084 120.010 121.223 -0.216 0.000 2.044 18 L HA -0.059 4.281 4.340 -0.000 0.000 0.205 18 L C 2.859 179.590 176.870 -0.232 0.000 1.075 18 L CA 1.032 55.603 54.840 -0.448 0.000 0.747 18 L CB -0.853 40.527 42.059 -1.131 0.000 0.903 18 L HN 0.485 nan 8.230 nan 0.000 0.435 19 G N -0.005 108.812 108.800 0.028 0.000 2.505 19 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.220 19 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.220 19 G C 1.246 176.231 174.900 0.141 0.000 1.145 19 G CA 1.309 46.587 45.100 0.297 0.000 0.761 19 G HN 0.486 nan 8.290 nan 0.000 0.571 20 N N 0.093 118.829 118.700 0.059 0.000 2.453 20 N HA -0.024 4.715 4.740 -0.000 0.000 0.183 20 N C 1.668 177.195 175.510 0.029 0.000 1.041 20 N CA 0.643 53.715 53.050 0.037 0.000 0.900 20 N CB 0.073 38.570 38.487 0.016 0.000 0.961 20 N HN 0.222 nan 8.380 nan 0.000 0.443 21 S N 0.454 116.163 115.700 0.015 0.000 2.556 21 S HA 0.178 4.648 4.470 -0.000 0.000 0.216 21 S C 0.504 175.130 174.600 0.044 0.000 0.970 21 S CA -0.197 58.010 58.200 0.012 0.000 0.912 21 S CB 0.223 63.409 63.200 -0.023 0.000 0.790 21 S HN 0.214 nan 8.310 nan 0.000 0.504 22 L N 2.921 124.197 121.223 0.087 0.000 2.540 22 L HA 0.026 4.366 4.340 -0.000 0.000 0.276 22 L C 0.409 177.319 176.870 0.067 0.000 1.212 22 L CA -0.008 54.898 54.840 0.109 0.000 0.893 22 L CB -0.024 42.117 42.059 0.137 0.000 1.138 22 L HN 0.306 nan 8.230 nan 0.000 0.491 23 N N 0.419 119.155 118.700 0.060 0.000 2.800 23 N HA -0.171 4.568 4.740 -0.000 0.000 0.250 23 N C -0.474 175.057 175.510 0.034 0.000 1.078 23 N CA 1.045 54.120 53.050 0.042 0.000 0.804 23 N CB -1.023 37.485 38.487 0.035 0.000 1.135 23 N HN 0.547 nan 8.380 nan 0.000 0.565 24 S N 0.323 116.044 115.700 0.035 0.000 2.600 24 S HA 0.631 5.100 4.470 -0.000 0.000 0.300 24 S C -2.431 172.186 174.600 0.028 0.000 1.087 24 S CA -1.002 57.214 58.200 0.027 0.000 0.965 24 S CB 3.012 66.226 63.200 0.023 0.000 1.089 24 S HN -0.059 nan 8.310 nan 0.000 0.496 25 P HA 0.311 nan 4.420 nan 0.000 0.275 25 P C -0.800 176.519 177.300 0.030 0.000 1.227 25 P CA -0.270 62.848 63.100 0.030 0.000 0.781 25 P CB 0.556 32.273 31.700 0.028 0.000 0.906 26 V N 0.451 120.387 119.914 0.037 0.000 3.160 26 V HA 0.625 4.744 4.120 -0.000 0.000 0.310 26 V C -0.429 175.700 176.094 0.058 0.000 1.181 26 V CA -1.189 61.135 62.300 0.040 0.000 1.047 26 V CB 2.081 33.920 31.823 0.027 0.000 1.068 26 V HN 0.261 nan 8.190 nan 0.000 0.441 27 I N 2.181 122.797 120.570 0.076 0.000 2.474 27 I HA 0.539 4.709 4.170 -0.000 0.000 0.294 27 I C -1.038 175.128 176.117 0.082 0.000 1.005 27 I CA -0.615 60.739 61.300 0.089 0.000 1.113 27 I CB 1.926 39.997 38.000 0.119 0.000 1.289 27 I HN 0.419 nan 8.210 nan 0.000 0.436 28 I N 6.294 126.900 120.570 0.059 0.000 2.406 28 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 28 I C -0.217 175.848 176.117 -0.087 0.000 0.999 28 I CA -0.838 60.464 61.300 0.002 0.000 1.124 28 I CB 1.480 39.514 38.000 0.055 0.000 1.289 28 I HN 0.409 nan 8.210 nan 0.000 0.441 29 K N 7.361 127.531 120.400 -0.383 0.000 2.235 29 K HA 0.618 4.938 4.320 -0.000 0.000 0.266 29 K C -1.006 175.431 176.600 -0.271 0.000 0.980 29 K CA -0.490 55.500 56.287 -0.496 0.000 0.849 29 K CB 1.339 33.021 32.500 -1.364 0.000 1.098 29 K HN 0.551 nan 8.250 nan 0.000 0.445 30 L N 2.663 123.832 121.223 -0.089 0.000 2.332 30 L HA 0.473 4.813 4.340 -0.000 0.000 0.269 30 L C 0.611 177.467 176.870 -0.025 0.000 1.016 30 L CA -1.177 53.647 54.840 -0.027 0.000 0.809 30 L CB 1.109 43.209 42.059 0.069 0.000 1.280 30 L HN 0.406 nan 8.230 nan 0.000 0.447 31 K N 0.578 120.973 120.400 -0.008 0.000 2.489 31 K HA 0.200 4.520 4.320 -0.000 0.000 0.278 31 K C 0.819 177.424 176.600 0.008 0.000 1.000 31 K CA 0.912 57.199 56.287 0.001 0.000 1.012 31 K CB 0.235 32.739 32.500 0.006 0.000 0.903 31 K HN 0.911 nan 8.250 nan 0.000 0.485 32 G N 2.407 111.210 108.800 0.006 0.000 2.175 32 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.244 32 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.244 32 G C 0.058 174.959 174.900 0.000 0.000 0.982 32 G CA 0.122 45.226 45.100 0.007 0.000 0.641 32 G HN 0.854 nan 8.290 nan 0.000 0.527 33 D N -1.675 118.720 120.400 -0.008 0.000 2.911 33 D HA -0.169 4.470 4.640 -0.000 0.000 0.199 33 D C 0.782 177.058 176.300 -0.040 0.000 1.041 33 D CA 1.686 55.673 54.000 -0.022 0.000 1.013 33 D CB -0.937 39.855 40.800 -0.014 0.000 1.093 33 D HN 0.966 nan 8.370 nan 0.000 0.431 34 R N 1.398 121.886 120.500 -0.020 0.000 2.623 34 R HA 0.210 4.550 4.340 -0.000 0.000 0.271 34 R C 0.121 176.371 176.300 -0.084 0.000 1.043 34 R CA 0.477 56.543 56.100 -0.056 0.000 1.083 34 R CB 0.643 30.987 30.300 0.073 0.000 0.974 34 R HN 0.166 nan 8.270 nan 0.000 0.436 35 E N 3.420 123.451 120.200 -0.282 0.000 2.266 35 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 35 E C -1.585 174.719 176.600 -0.493 0.000 0.879 35 E CA -0.713 55.554 56.400 -0.221 0.000 0.762 35 E CB 0.905 30.515 29.700 -0.151 0.000 1.199 35 E HN 0.382 nan 8.360 nan 0.000 0.422 36 F N 1.742 121.663 119.950 -0.049 0.000 2.576 36 F HA 0.581 5.107 4.527 -0.000 0.000 0.313 36 F C -0.029 175.760 175.800 -0.019 0.000 1.078 36 F CA -0.832 57.151 58.000 -0.029 0.000 0.921 36 F CB 1.938 40.922 39.000 -0.027 0.000 1.232 36 F HN 0.290 nan 8.300 nan 0.000 0.459 37 R N 0.982 121.574 120.500 0.153 0.000 2.686 37 R HA 0.894 5.234 4.340 -0.000 0.000 0.283 37 R C -0.577 175.781 176.300 0.097 0.000 0.978 37 R CA -1.294 54.864 56.100 0.096 0.000 0.897 37 R CB 2.404 32.734 30.300 0.051 0.000 1.192 37 R HN 0.923 nan 8.270 nan 0.000 0.457 38 G N 0.331 109.175 108.800 0.073 0.000 2.342 38 G HA2 0.282 4.242 3.960 -0.000 0.000 0.297 38 G HA3 0.282 4.242 3.960 -0.000 0.000 0.297 38 G C -1.687 173.241 174.900 0.048 0.000 1.313 38 G CA -0.741 44.396 45.100 0.061 0.000 0.830 38 G HN 0.275 nan 8.290 nan 0.000 0.506 39 V N 0.919 120.858 119.914 0.041 0.000 2.432 39 V HA 0.395 4.514 4.120 -0.000 0.000 0.271 39 V C 0.447 176.566 176.094 0.042 0.000 1.046 39 V CA -0.510 61.813 62.300 0.038 0.000 0.945 39 V CB 1.117 32.960 31.823 0.033 0.000 0.992 39 V HN 0.697 nan 8.190 nan 0.000 0.471 40 L N 7.226 128.477 121.223 0.046 0.000 2.477 40 L HA 0.256 4.596 4.340 -0.000 0.000 0.272 40 L C 1.078 177.996 176.870 0.080 0.000 1.157 40 L CA 0.828 55.706 54.840 0.062 0.000 0.889 40 L CB 0.250 42.344 42.059 0.059 0.000 1.158 40 L HN 0.522 nan 8.230 nan 0.000 0.473 41 K N 2.322 122.771 120.400 0.082 0.000 2.399 41 K HA 0.310 4.629 4.320 -0.000 0.000 0.196 41 K C 0.139 176.789 176.600 0.083 0.000 1.103 41 K CA 0.262 56.591 56.287 0.070 0.000 0.986 41 K CB 0.578 33.103 32.500 0.042 0.000 0.952 41 K HN 0.588 nan 8.250 nan 0.000 0.541 42 S N -0.151 115.625 115.700 0.126 0.000 2.578 42 S HA 0.629 5.098 4.470 -0.000 0.000 0.272 42 S C -1.934 172.795 174.600 0.216 0.000 1.145 42 S CA -0.878 57.376 58.200 0.089 0.000 0.835 42 S CB 0.685 63.895 63.200 0.016 0.000 1.104 42 S HN 0.159 nan 8.310 nan 0.000 0.458 43 F N 0.767 120.715 119.950 -0.004 0.000 2.744 43 F HA 0.779 5.306 4.527 -0.000 0.000 0.311 43 F C -1.263 174.534 175.800 -0.006 0.000 1.144 43 F CA -0.867 57.132 58.000 -0.003 0.000 0.938 43 F CB 0.378 39.377 39.000 -0.002 0.000 1.292 43 F HN 0.605 nan 8.300 nan 0.000 0.444 44 D N 1.287 121.780 120.400 0.155 0.000 2.654 44 D HA 0.414 5.054 4.640 -0.000 0.000 0.255 44 D C 0.752 177.115 176.300 0.104 0.000 1.101 44 D CA -0.517 53.492 54.000 0.015 0.000 1.116 44 D CB 0.675 41.485 40.800 0.016 0.000 1.348 44 D HN 0.782 nan 8.370 nan 0.000 0.609 45 L N -2.207 118.968 121.223 -0.079 0.000 2.549 45 L HA 0.187 4.527 4.340 -0.000 0.000 0.229 45 L C 1.123 177.913 176.870 -0.133 0.000 1.158 45 L CA 1.254 56.035 54.840 -0.098 0.000 0.842 45 L CB -1.333 40.617 42.059 -0.182 0.000 0.952 45 L HN 0.416 nan 8.230 nan 0.000 0.452 46 H N -0.328 118.786 119.070 0.073 0.000 2.539 46 H HA 0.322 4.878 4.556 -0.000 0.000 0.269 46 H C 0.717 176.078 175.328 0.055 0.000 0.980 46 H CA 0.415 56.492 56.048 0.049 0.000 1.152 46 H CB 0.094 29.875 29.762 0.030 0.000 1.407 46 H HN 0.189 nan 8.280 nan 0.000 0.564 47 M N -0.238 119.463 119.600 0.168 0.000 2.939 47 M HA -0.226 4.254 4.480 -0.000 0.000 0.202 47 M C -0.782 175.587 176.300 0.116 0.000 0.592 47 M CA 0.109 55.487 55.300 0.129 0.000 0.749 47 M CB -1.262 31.373 32.600 0.058 0.000 2.692 47 M HN 0.321 nan 8.290 nan 0.000 0.382 48 N N 2.310 121.096 118.700 0.142 0.000 2.492 48 N HA 0.560 5.300 4.740 -0.000 0.000 0.260 48 N C -0.312 175.264 175.510 0.111 0.000 1.215 48 N CA 0.390 53.495 53.050 0.092 0.000 0.923 48 N CB 0.766 39.306 38.487 0.088 0.000 1.092 48 N HN 0.405 nan 8.380 nan 0.000 0.448 49 L N -1.695 119.566 121.223 0.064 0.000 2.568 49 L HA 0.705 5.045 4.340 -0.000 0.000 0.257 49 L C -0.961 175.930 176.870 0.035 0.000 1.024 49 L CA -1.077 53.818 54.840 0.091 0.000 0.854 49 L CB 1.165 43.284 42.059 0.099 0.000 1.460 49 L HN 0.086 nan 8.230 nan 0.000 0.409 50 V N 1.920 121.865 119.914 0.052 0.000 2.495 50 V HA 0.622 4.741 4.120 -0.000 0.000 0.298 50 V C -0.272 175.839 176.094 0.027 0.000 1.031 50 V CA -0.384 61.929 62.300 0.022 0.000 0.871 50 V CB 1.605 33.441 31.823 0.023 0.000 0.988 50 V HN 0.660 nan 8.190 nan 0.000 0.432 51 L N 4.014 125.242 121.223 0.009 0.000 2.346 51 L HA 0.624 4.964 4.340 -0.000 0.000 0.274 51 L C -0.389 176.496 176.870 0.025 0.000 1.007 51 L CA -0.692 54.162 54.840 0.023 0.000 0.818 51 L CB 2.110 44.184 42.059 0.024 0.000 1.284 51 L HN 0.533 nan 8.230 nan 0.000 0.424 52 N N 0.934 119.652 118.700 0.031 0.000 2.489 52 N HA 0.209 4.949 4.740 -0.000 0.000 0.284 52 N C -0.375 175.156 175.510 0.035 0.000 1.158 52 N CA -0.363 52.704 53.050 0.029 0.000 0.965 52 N CB 0.917 39.419 38.487 0.025 0.000 1.195 52 N HN 0.530 nan 8.380 nan 0.000 0.506 53 D N -1.226 119.194 120.400 0.033 0.000 2.751 53 D HA -0.193 4.447 4.640 -0.000 0.000 0.233 53 D C -0.508 175.821 176.300 0.049 0.000 1.149 53 D CA 0.587 54.608 54.000 0.036 0.000 0.682 53 D CB -1.011 39.807 40.800 0.030 0.000 1.068 53 D HN 0.592 nan 8.370 nan 0.000 0.429 54 A N 0.528 123.385 122.820 0.062 0.000 2.462 54 A HA 0.355 4.675 4.320 -0.000 0.000 0.243 54 A C 0.553 178.200 177.584 0.106 0.000 1.076 54 A CA 0.274 52.371 52.037 0.100 0.000 0.773 54 A CB 0.716 19.789 19.000 0.122 0.000 1.010 54 A HN 0.196 nan 8.150 nan 0.000 0.493 55 E N 0.739 121.008 120.200 0.115 0.000 2.256 55 E HA 0.315 4.665 4.350 -0.000 0.000 0.268 55 E C -0.998 175.611 176.600 0.014 0.000 0.877 55 E CA -0.584 55.851 56.400 0.059 0.000 0.757 55 E CB 2.137 31.848 29.700 0.020 0.000 1.183 55 E HN 0.792 nan 8.360 nan 0.000 0.418 56 E N 3.261 123.406 120.200 -0.091 0.000 2.313 56 E HA 0.331 4.681 4.350 -0.000 0.000 0.276 56 E C -1.195 175.232 176.600 -0.288 0.000 1.031 56 E CA -0.410 55.724 56.400 -0.443 0.000 0.857 56 E CB 0.699 30.115 29.700 -0.474 0.000 1.040 56 E HN 0.275 nan 8.360 nan 0.000 0.408 57 L N 3.279 124.310 121.223 -0.320 0.000 2.303 57 L HA 0.520 4.860 4.340 -0.000 0.000 0.266 57 L C -0.732 176.036 176.870 -0.169 0.000 1.011 57 L CA -0.440 54.292 54.840 -0.179 0.000 0.818 57 L CB 2.092 44.084 42.059 -0.112 0.000 1.326 57 L HN 0.678 nan 8.230 nan 0.000 0.435 58 E N 0.871 121.008 120.200 -0.105 0.000 2.334 58 E HA 0.183 4.533 4.350 -0.000 0.000 0.280 58 E C -1.616 174.952 176.600 -0.052 0.000 0.899 58 E CA -0.485 55.864 56.400 -0.085 0.000 0.813 58 E CB 0.844 30.495 29.700 -0.082 0.000 1.318 58 E HN 0.580 nan 8.360 nan 0.000 0.399 59 D N 3.188 123.564 120.400 -0.040 0.000 2.802 59 D HA -0.179 4.461 4.640 -0.000 0.000 0.229 59 D C 0.379 176.667 176.300 -0.021 0.000 1.203 59 D CA 1.683 55.670 54.000 -0.022 0.000 0.712 59 D CB -1.130 39.659 40.800 -0.019 0.000 0.973 59 D HN 0.976 nan 8.370 nan 0.000 0.407 60 G N 1.298 110.086 108.800 -0.021 0.000 2.372 60 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.290 60 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.290 60 G C -0.007 174.881 174.900 -0.020 0.000 0.965 60 G CA 1.076 46.166 45.100 -0.016 0.000 1.263 60 G HN 0.723 nan 8.290 nan 0.000 0.498 61 E N -0.086 120.095 120.200 -0.031 0.000 2.683 61 E HA 0.273 4.623 4.350 -0.000 0.000 0.339 61 E C 0.128 176.702 176.600 -0.043 0.000 0.921 61 E CA -0.894 55.488 56.400 -0.030 0.000 0.786 61 E CB 1.117 30.800 29.700 -0.027 0.000 1.363 61 E HN 0.320 nan 8.360 nan 0.000 0.401 62 V N 3.541 123.433 119.914 -0.037 0.000 2.720 62 V HA 0.011 4.131 4.120 -0.000 0.000 0.307 62 V C 1.362 177.427 176.094 -0.047 0.000 1.071 62 V CA 1.681 63.954 62.300 -0.044 0.000 1.199 62 V CB 0.869 32.676 31.823 -0.026 0.000 0.900 62 V HN 0.888 nan 8.190 nan 0.000 0.494 63 T N 1.514 116.029 114.554 -0.064 0.000 3.144 63 T HA 0.350 4.700 4.350 -0.000 0.000 0.290 63 T C 0.237 174.910 174.700 -0.045 0.000 0.966 63 T CA -0.399 61.667 62.100 -0.056 0.000 0.907 63 T CB 0.183 69.007 68.868 -0.074 0.000 1.152 63 T HN 0.533 nan 8.240 nan 0.000 0.532 64 R N 1.056 121.534 120.500 -0.036 0.000 4.264 64 R HA 0.179 4.519 4.340 -0.000 0.000 0.269 64 R C -1.693 174.614 176.300 0.012 0.000 1.051 64 R CA -0.178 55.917 56.100 -0.009 0.000 1.332 64 R CB 1.292 31.589 30.300 -0.004 0.000 1.251 64 R HN 0.295 nan 8.270 nan 0.000 0.538 65 R N 4.524 125.036 120.500 0.020 0.000 2.229 65 R HA 0.372 4.712 4.340 -0.000 0.000 0.328 65 R C 1.013 177.339 176.300 0.043 0.000 1.009 65 R CA -0.305 55.813 56.100 0.031 0.000 0.864 65 R CB 1.108 31.421 30.300 0.021 0.000 1.085 65 R HN 0.450 nan 8.270 nan 0.000 0.453 66 L N 1.701 122.962 121.223 0.063 0.000 2.609 66 L HA 0.229 4.568 4.340 -0.000 0.000 0.230 66 L C 1.264 178.162 176.870 0.046 0.000 1.087 66 L CA 0.326 55.205 54.840 0.065 0.000 0.874 66 L CB 0.039 42.160 42.059 0.103 0.000 1.114 66 L HN 1.017 nan 8.230 nan 0.000 0.488 67 G N 0.671 109.496 108.800 0.042 0.000 2.512 67 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 67 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 67 G C -0.069 174.850 174.900 0.030 0.000 1.199 67 G CA -0.167 44.952 45.100 0.031 0.000 0.941 67 G HN 0.066 nan 8.290 nan 0.000 0.569 68 T N 0.506 115.072 114.554 0.020 0.000 2.832 68 T HA 0.519 4.868 4.350 -0.000 0.000 0.296 68 T C -0.065 174.638 174.700 0.006 0.000 0.968 68 T CA 0.550 62.659 62.100 0.014 0.000 1.107 68 T CB 1.559 70.433 68.868 0.010 0.000 0.916 68 T HN 1.532 nan 8.240 nan 0.000 0.517 69 V N 4.608 124.518 119.914 -0.006 0.000 2.925 69 V HA 0.704 4.824 4.120 -0.000 0.000 0.311 69 V C -1.479 174.582 176.094 -0.056 0.000 1.104 69 V CA -1.111 61.166 62.300 -0.037 0.000 0.954 69 V CB 2.087 33.875 31.823 -0.059 0.000 1.022 69 V HN 0.720 nan 8.190 nan 0.000 0.427 70 L N 7.349 128.532 121.223 -0.066 0.000 2.280 70 L HA 0.666 5.006 4.340 -0.000 0.000 0.287 70 L C -0.708 176.098 176.870 -0.107 0.000 1.023 70 L CA 0.212 55.015 54.840 -0.061 0.000 0.819 70 L CB 0.976 43.012 42.059 -0.038 0.000 1.212 70 L HN 0.590 nan 8.230 nan 0.000 0.420 71 I N 5.016 125.514 120.570 -0.120 0.000 2.377 71 I HA 0.441 4.610 4.170 -0.000 0.000 0.293 71 I C 0.306 176.368 176.117 -0.091 0.000 0.987 71 I CA -0.788 60.409 61.300 -0.171 0.000 1.185 71 I CB 1.409 39.262 38.000 -0.244 0.000 1.341 71 I HN 0.521 nan 8.210 nan 0.000 0.455 72 R N 3.315 123.765 120.500 -0.084 0.000 2.347 72 R HA 0.168 4.508 4.340 -0.000 0.000 0.304 72 R C 1.274 177.557 176.300 -0.029 0.000 1.072 72 R CA 0.034 56.108 56.100 -0.043 0.000 0.980 72 R CB 1.129 31.403 30.300 -0.044 0.000 0.986 72 R HN 0.936 nan 8.270 nan 0.000 0.448 73 G N 2.189 110.993 108.800 0.007 0.000 2.432 73 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.219 73 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.219 73 G C 0.972 175.880 174.900 0.014 0.000 1.135 73 G CA 0.812 45.926 45.100 0.024 0.000 0.767 73 G HN 0.724 nan 8.290 nan 0.000 0.550 74 D N 0.486 120.889 120.400 0.005 0.000 2.265 74 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 74 D C 1.923 178.221 176.300 -0.002 0.000 0.977 74 D CA 0.874 54.875 54.000 0.002 0.000 0.871 74 D CB -0.035 40.759 40.800 -0.011 0.000 0.925 74 D HN 0.251 nan 8.370 nan 0.000 0.485 75 N N -0.200 118.492 118.700 -0.012 0.000 2.336 75 N HA 0.061 4.801 4.740 -0.000 0.000 0.189 75 N C 0.056 175.557 175.510 -0.015 0.000 1.113 75 N CA 0.056 53.099 53.050 -0.011 0.000 0.858 75 N CB 0.765 39.243 38.487 -0.016 0.000 0.970 75 N HN 0.327 nan 8.380 nan 0.000 0.471 76 I N 0.962 121.522 120.570 -0.018 0.000 2.529 76 I HA -0.002 4.167 4.170 -0.000 0.000 0.284 76 I C 1.410 177.517 176.117 -0.017 0.000 1.082 76 I CA -0.213 61.069 61.300 -0.029 0.000 1.406 76 I CB 1.514 39.499 38.000 -0.024 0.000 1.405 76 I HN -0.224 nan 8.210 nan 0.000 0.548 77 V N 6.239 126.123 119.914 -0.049 0.000 2.521 77 V HA 0.013 4.132 4.120 -0.000 0.000 0.239 77 V C -0.227 175.928 176.094 0.102 0.000 1.053 77 V CA 0.813 63.119 62.300 0.010 0.000 1.073 77 V CB -0.066 31.751 31.823 -0.010 0.000 0.746 77 V HN 0.789 nan 8.190 nan 0.000 0.476 78 Y N -2.121 118.185 120.300 0.011 0.000 2.638 78 Y HA 0.782 5.332 4.550 -0.000 0.000 0.335 78 Y C -1.300 174.598 175.900 -0.003 0.000 1.155 78 Y CA -2.273 55.827 58.100 -0.001 0.000 1.046 78 Y CB 1.129 39.588 38.460 -0.002 0.000 1.303 78 Y HN -0.051 nan 8.280 nan 0.000 0.460 79 I N 2.288 123.036 120.570 0.296 0.000 2.478 79 I HA 0.545 4.715 4.170 -0.000 0.000 0.287 79 I C -0.681 175.543 176.117 0.177 0.000 1.042 79 I CA -0.677 60.728 61.300 0.175 0.000 1.067 79 I CB 2.114 40.131 38.000 0.029 0.000 1.233 79 I HN 0.705 nan 8.210 nan 0.000 0.431 80 S N 4.650 120.462 115.700 0.186 0.000 2.542 80 S HA 0.589 5.059 4.470 -0.000 0.000 0.293 80 S C -0.616 174.017 174.600 0.055 0.000 1.089 80 S CA -0.726 57.528 58.200 0.090 0.000 0.961 80 S CB 1.567 64.815 63.200 0.081 0.000 1.062 80 S HN 0.594 nan 8.310 nan 0.000 0.483 81 R N 2.114 122.626 120.500 0.021 0.000 2.248 81 R HA 0.611 4.951 4.340 -0.000 0.000 0.337 81 R C 0.255 176.566 176.300 0.019 0.000 1.085 81 R CA 0.777 56.886 56.100 0.015 0.000 0.934 81 R CB -0.034 30.267 30.300 0.002 0.000 1.034 81 R HN 0.847 nan 8.270 nan 0.000 0.465 82 G N 0.000 108.816 108.800 0.027 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 45.115 45.100 0.025 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925